2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-[2-(ethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase ID: 447717
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC)c1cc2c(OCO2)cc1)N)C#N
• Canonical SMILES: CCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N6O2/c1-2-22-19-23-8-12(9-24-19)13-6-15(25-18(21)14(13)7-20)11-3-4-16-17(5-11)27-10-26-16/h3-6,8-9H,2,10H2,1H3,(H2,21,25)(H,22,23,24)
• InChIKey: HXCOBASZHHYYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-[2-(ethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2H-1,3-benzodioxol-5-yl)-4-[2-(ethylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1,3-benzodioxol-5-yl)-4-[2-(ethylamino)pyrimidin-5-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.908846
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.264139
• LogD (pH = 7.4): 2.265579
• Log P: 2.2655973
• Molar Refractivity: 101.8566 cm^3
• Polarizability: 39.801975 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.02
• LOG S: -4.67
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 4